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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H2N2 (Malononitrile)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2959 24 A1 2935  
2 A1 1976 -299 A1 2275  
3 A1 1458 63 A1 1395  
4 A1 839 -51 A1 890  
5 A1 538 -44 A1 582  
6 A1 137 -30 A1 167  
7 A2 1232 12 A2 1220  
8 A2 329 -38 A2 367  
9 B1 3021 53 B1 2968  
10 B1 952 19 B1 933  
11 B1 305 -32 B1 337  
12 B2 1986 -289 B2 2275  
13 B2 1338 20 B2 1318  
14 B2 925 -57 B2 982  
15 B2 335 -31 B2 366  
The calculated vibrational frequencies were scaled by 0.9653

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.